6-fluoroquinoline

• ChemBase ID: 68194
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: n1cccc2cc(ccc12)F
• Canonical SMILES: Fc1ccc2c(c1)cccn2
• InChI: InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
• InChIKey: RMDCSDVIVXJELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroquinoline
• IUPAC Traditional name: 6-fluoroquinoline
• Synonyms: 6-Fluoroquinoline; 6-Fluoroquinoline

Database IDs

• CAS Number: 396-30-5
• MDL Number: MFCD01685512
• PubChem SID: 162033926
• PubChem CID: 196975

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2679305
• LogD (pH = 7.4): 2.2735305
• Log P: 2.2736025
• Molar Refractivity: 40.1957 cm^3
• Polarizability: 16.598885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C/30mm
• Refractive Index: 1.5908
• Hydrophobicity(logP): 2.235

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• RTECS: VB8370020
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%